N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide

C74H137N9O34 — CID 88946682

About N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide

N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide (PubChem CID 88946682) has the molecular formula C74H137N9O34 and a molecular weight of 1696.94 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide
• PubChem CID: 88946682
• Molecular Formula: C74H137N9O34
• Molecular Weight: 1696.94 g/mol
• Exact Mass: 1695.93
• IUPAC Name: N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(=O)NCCOC(C)(C)OCCN)OC(CO)C(O)C1O
• InChI: InChI=1S/C74H137N9O34/c1-50(87)80-61-67(98)64(95)53(44-84)115-70(61)110-41-38-104-35-32-101-28-20-76-57(91)16-24-107-47-74(83-60(94)15-13-11-9-7-6-8-10-12-14-56(90)79-23-31-114-73(4,5)113-27-19-75,48-108-25-17-58(92)77-21-29-102-33-36-105-39-42-111-71-62(81-51(2)88)68(99)65(96)54(45-85)116-71)49-109-26-18-59(93)78-22-30-103-34-37-106-40-43-112-72-63(82-52(3)89)69(100)66(97)55(46-86)117-72/h53-55,61-72,84-86,95-100H,6-49,75H2,1-5H3,(H,76,91)(H,77,92)(H,78,93)(H,79,90)(H,80,87)(H,81,88)(H,82,89)(H,83,94)
• InChIKey: KLEGHXMYBNGXMZ-UHFFFAOYSA-N
• XLogP: -6.86
• TPSA: 597.80 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 70
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.94
LogP ≤ 5	-6.86
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide (CID 88946682) is N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide is CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(=O)NCCOC(C)(C)OCCN)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide?

The InChIKey is KLEGHXMYBNGXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H137N9O34/c1-50(87)80-61-67(98)64(95)53(44-84)115-70(61)110-41-38-104-35-32-101-28-20-76-57(91)16-24-107-47-74(83-60(94)15-13-11-9-7-6-8-10-12-14-56(90)79-23-31-114-73(4,5)113-27-19-75,48-108-25-17-58(92)77-21-29-102-33-36-105-39-42-111-71-62(81-51(2)88)68(99)65(96)54(45-85)116-71)49-109-26-18-59(93)78-22-30-103-34-37-106-40-43-112-72-63(82-52(3)89)69(100)66(97)55(46-86)117-72/h53-55,61-72,84-86,95-100H,6-49,75H2,1-5H3,(H,76,91)(H,77,92)(H,78,93)(H,79,90)(H,80,87)(H,81,88)(H,82,89)(H,83,94).

What are the key properties of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide?

N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide has a molecular weight of 1696.94 g/mol, XLogP of -6.86, 70 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-N'-[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanediamide is sourced from PubChem (CID 88946682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).